LAMMPS (22 Aug 2018)
# 3d Lennard-Jones melt - client script

variable        mode index file

if "${mode} == file" then   "message client md file tmp.couple" elif "${mode} == zmq"   "message client md zmq localhost:5555" elif "${mode} == mpione"   "message client md mpi/one" elif "${mode} == mpitwo"   "message client md mpi/two tmp.couple"
message client md mpi/one

variable	x index 5
variable	y index 5
variable	z index 5

units		lj
atom_style	atomic
atom_modify     sort 0 0.0 map yes

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 $x 0 $y 0 $z
region		box block 0 5 0 $y 0 $z
region		box block 0 5 0 5 0 $z
region		box block 0 5 0 5 0 5
create_box	1 box
Created orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
  1 by 1 by 2 MPI processor grid
create_atoms	1 box
Created 500 atoms
  Time spent = 0.000475883 secs
mass		1 1.0

velocity	all create 1.44 87287 loop geom

neighbor	0.3 bin
neigh_modify	delay 0 every 1 check yes

fix		1 all nve
# same with NPT
#fix             1 all npt temp 1.0 1.0 0.1 iso 1 1 1.0

fix             2 all client/md
fix_modify      2 energy yes

thermo          10
run             50
Per MPI rank memory allocation (min/avg/max) = 2.302 | 2.302 | 2.302 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44            0            0   -4.6176881   -5.0221006 
      10    1.1347688            0            0   -4.6166043   -2.6072847 
      20     0.628166            0            0     -4.62213    1.0186262 
      30   0.73767593            0            0   -4.6254647   0.49629637 
      40   0.69517962            0            0   -4.6253506   0.69303877 
      50   0.70150496            0            0   -4.6259832   0.59551518 
Loop time of 0.0208495 on 2 procs for 50 steps with 500 atoms

Performance: 1035997.740 tau/day, 2398.143 timesteps/s
99.1% CPU use with 2 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 3.0994e-06 | 4.53e-06   | 5.9605e-06 |   0.0 |  0.02
Comm    | 0.00012422 | 0.00012457 | 0.00012493 |   0.0 |  0.60
Output  | 5.7697e-05 | 7.987e-05  | 0.00010204 |   0.0 |  0.38
Modify  | 0.020463   | 0.020464   | 0.020466   |   0.0 | 98.15
Other   |            | 0.0001761  |            |       |  0.84

Nlocal:    250 ave 255 max 245 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    0 ave 0 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 4
Dangerous builds = 0
Total wall time: 0:00:00
